(3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

C46H62N4O9 — CID 142583240

About (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

(3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 142583240) has the molecular formula C46H62N4O9 and a molecular weight of 815.02 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
• PubChem CID: 142583240
• Molecular Formula: C46H62N4O9
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.45
• IUPAC Name: (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
• SMILES: CCCOCCOCCOCCOCCOc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CCCNc3cc(C)ccn3)[C@@H](C)CC)cc2)c2ccccc12
• InChI: InChI=1S/C46H62N4O9/c1-5-22-55-23-24-56-25-26-57-27-28-58-29-30-59-41-18-17-37(38-10-7-8-11-39(38)41)35-13-15-36(16-14-35)40(32-44(52)53)49-46(54)45(34(4)6-2)50-43(51)12-9-20-47-42-31-33(3)19-21-48-42/h7-8,10-11,13-19,21,31,34,40,45H,5-6,9,12,20,22-30,32H2,1-4H3,(H,47,48)(H,49,54)(H,50,51)(H,52,53)/t34-,40-,45-/m0/s1
• InChIKey: MNAPQEHEGAEGHU-HBDBFXGVSA-N
• XLogP: 7.12
• TPSA: 166.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (CID 142583240) is (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is CCCOCCOCCOCCOCCOc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CCCNc3cc(C)ccn3)[C@@H](C)CC)cc2)c2ccccc12.

What is the InChIKey of (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

The InChIKey is MNAPQEHEGAEGHU-HBDBFXGVSA-N. The full InChI is InChI=1S/C46H62N4O9/c1-5-22-55-23-24-56-25-26-57-27-28-58-29-30-59-41-18-17-37(38-10-7-8-11-39(38)41)35-13-15-36(16-14-35)40(32-44(52)53)49-46(54)45(34(4)6-2)50-43(51)12-9-20-47-42-31-33(3)19-21-48-42/h7-8,10-11,13-19,21,31,34,40,45H,5-6,9,12,20,22-30,32H2,1-4H3,(H,47,48)(H,49,54)(H,50,51)(H,52,53)/t34-,40-,45-/m0/s1.

What are the key properties of (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

(3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 815.02 g/mol, XLogP of 7.12, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 142583240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).